1-(1-adamantyl)-2-fluoro-2-methylbutan-1-one;N-cyclohexyl-2-fluoro-4-methoxy-N,2-dimethylbutanamide;(1-cyclopentyl-1-fluoroethyl)sulfonylcyclohexane;ethyl 3-cyclohexyl-2-fluoro-2-methylpropanoate;ethyl 2-fluoro-2-methylpentanoate;3-fluoro-3-methylhexan-2-one;(4-methoxyphenyl)-diphenylsulfanium;propan-2-yl 2,2-dimethylpentanoate;hexakis(triphenylsulfanium)

C205H246F6NO13S8+7 — CID 162231111

IUPAC1-(1-adamantyl)-2-fluoro-2-methylbutan-1-one;N-cyclohexyl-2-fluoro-4-methoxy-N,2-dimethylbutanamide;(1-cyclopentyl-1-fluoroethyl)sulfonylcyclohexane;ethyl 3-cyclohexyl-2-fluoro-2-methylpropanoate;ethyl 2-fluoro-2-methylpentanoate;3-fluoro-3-methylhexan-2-one;(4-methoxyphenyl)-diphenylsulfanium;propan-2-yl 2,2-dimethylpentanoate;hexakis(triphenylsulfanium)
SMILESCC(F)(C1CCCC1)S(=O)(=O)C1CCCCC1.CCC(C)(F)C(=O)C12CC3CC(CC(C3)C1)C2.CCCC(C)(C)C(=O)OC(C)C.CCCC(C)(F)C(=O)OCC.CCCC(C)(F)C(C)=O.CCOC(=O)C(C)(F)CC1CCCCC1.COCCC(C)(F)C(=O)N(C)C1CCCCC1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H17OS.6C18H15S.C15H23FO.C13H24FNO2.C13H23FO2S.C12H21FO2.C10H20O2.C8H15FO2.C7H13FO/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;6*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-14(2,16)13(17)15-7-10-4-11(8-15)6-12(5-10)9-15;1-13(14,9-10-17-3)12(16)15(2)11-7-5-4-6-8-11;1-13(14,11-7-5-6-8-11)17(15,16)12-9-3-2-4-10-12;1-3-15-11(14)12(2,13)9-10-7-5-4-6-8-10;1-6-7-10(4,5)9(11)12-8(2)3;1-4-6-8(3,9)7(10)11-5-2;1-4-5-7(3,8)6(2)9/h2-15H,1H3;6*1-15H;10-12H,3-9H2,1-2H3;11H,4-10H2,1-3H3;11-12H,2-10H2,1H3;10H,3-9H2,1-2H3;8H,6-7H2,1-5H3;4-6H2,1-3H3;4-5H2,1-3H3/q7*+1;;;;;;;
InChIKeyZVLCOMJSSGRYKU-UHFFFAOYSA-N
MW3302.74 g/mol
LogP53.74
Rot. Bonds48

About 1-(1-adamantyl)-2-fluoro-2-methylbutan-1-one;N-cyclohexyl-2-fluoro-4-methoxy-N,2-dimethylbutanamide;(1-cyclopentyl-1-fluoroethyl)sulfonylcyclohexane;ethyl 3-cyclohexyl-2-fluoro-2-methylpropanoate;ethyl 2-fluoro-2-methylpentanoate;3-fluoro-3-methylhexan-2-one;(4-methoxyphenyl)-diphenylsulfanium;propan-2-yl 2,2-dimethylpentanoate;hexakis(triphenylsulfanium)

1-(1-adamantyl)-2-fluoro-2-methylbutan-1-one;N-cyclohexyl-2-fluoro-4-methoxy-N,2-dimethylbutanamide;(1-cyclopentyl-1-fluoroethyl)sulfonylcyclohexane;ethyl 3-cyclohexyl-2-fluoro-2-methylpropanoate;ethyl 2-fluoro-2-methylpentanoate;3-fluoro-3-methylhexan-2-one;(4-methoxyphenyl)-diphenylsulfanium;propan-2-yl 2,2-dimethylpentanoate;hexakis(triphenylsulfanium) (PubChem CID 162231111) has the molecular formula C205H246F6NO13S8+7 and a molecular weight of 3302.74 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-fluoro-2-methylbutan-1-one;N-cyclohexyl-2-fluoro-4-methoxy-N,2-dimethylbutanamide;(1-cyclopentyl-1-fluoroethyl)sulfonylcyclohexane;ethyl 3-cyclohexyl-2-fluoro-2-methylpropanoate;ethyl 2-fluoro-2-methylpentanoate;3-fluoro-3-methylhexan-2-one;(4-methoxyphenyl)-diphenylsulfanium;propan-2-yl 2,2-dimethylpentanoate;hexakis(triphenylsulfanium).

Molecular Properties

Compound Name1-(1-adamantyl)-2-fluoro-2-methylbutan-1-one;N-cyclohexyl-2-fluoro-4-methoxy-N,2-dimethylbutanamide;(1-cyclopentyl-1-fluoroethyl)sulfonylcyclohexane;ethyl 3-cyclohexyl-2-fluoro-2-methylpropanoate;ethyl 2-fluoro-2-methylpentanoate;3-fluoro-3-methylhexan-2-one;(4-methoxyphenyl)-diphenylsulfanium;propan-2-yl 2,2-dimethylpentanoate;hexakis(triphenylsulfanium)
PubChem CID162231111
Molecular FormulaC205H246F6NO13S8+7
Molecular Weight3302.74 g/mol
Exact Mass3299.63
IUPAC Name1-(1-adamantyl)-2-fluoro-2-methylbutan-1-one;N-cyclohexyl-2-fluoro-4-methoxy-N,2-dimethylbutanamide;(1-cyclopentyl-1-fluoroethyl)sulfonylcyclohexane;ethyl 3-cyclohexyl-2-fluoro-2-methylpropanoate;ethyl 2-fluoro-2-methylpentanoate;3-fluoro-3-methylhexan-2-one;(4-methoxyphenyl)-diphenylsulfanium;propan-2-yl 2,2-dimethylpentanoate;hexakis(triphenylsulfanium)
SMILESCC(F)(C1CCCC1)S(=O)(=O)C1CCCCC1.CCC(C)(F)C(=O)C12CC3CC(CC(C3)C1)C2.CCCC(C)(C)C(=O)OC(C)C.CCCC(C)(F)C(=O)OCC.CCCC(C)(F)C(C)=O.CCOC(=O)C(C)(F)CC1CCCCC1.COCCC(C)(F)C(=O)N(C)C1CCCCC1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H17OS.6C18H15S.C15H23FO.C13H24FNO2.C13H23FO2S.C12H21FO2.C10H20O2.C8H15FO2.C7H13FO/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;6*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-14(2,16)13(17)15-7-10-4-11(8-15)6-12(5-10)9-15;1-13(14,9-10-17-3)12(16)15(2)11-7-5-4-6-8-11;1-13(14,11-7-5-6-8-11)17(15,16)12-9-3-2-4-10-12;1-3-15-11(14)12(2,13)9-10-7-5-4-6-8-10;1-6-7-10(4,5)9(11)12-8(2)3;1-4-6-8(3,9)7(10)11-5-2;1-4-5-7(3,8)6(2)9/h2-15H,1H3;6*1-15H;10-12H,3-9H2,1-2H3;11H,4-10H2,1-3H3;11-12H,2-10H2,1H3;10H,3-9H2,1-2H3;8H,6-7H2,1-5H3;4-6H2,1-3H3;4-5H2,1-3H3/q7*+1;;;;;;;
InChIKeyZVLCOMJSSGRYKU-UHFFFAOYSA-N
XLogP53.74
TPSA185.95 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds48
Heavy Atoms233
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003302.74
LogP ≤ 553.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 1-(1-adamantyl)-2-fluoro-2-methylbutan-1-one;N-cyclohexyl-2-fluoro-4-methoxy-N,2-dimethylbutanamide;(1-cyclopentyl-1-fluoroethyl)sulfonylcyclohexane;ethyl 3-cyclohexyl-2-fluoro-2-methylpropanoate;ethyl 2-fluoro-2-methylpentanoate;3-fluoro-3-methylhexan-2-one;(4-methoxyphenyl)-diphenylsulfanium;propan-2-yl 2,2-dimethylpentanoate;hexakis(triphenylsulfanium) with MolForge

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Related Compounds

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-adamantylmethyl 2,2-difluoropropanoate;(4-methoxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)
CID 158944981
[4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;N,N-bis[(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonyl]benzenesulfonamide;3,3-difluoro-4,4,6,6-tetraoxo-1-oxa-4lambda6,6lambda6-dithia-5-azanidacyclooctan-2-one;diphenyl-(4-phenylsulfanylphenyl)sulfanium;(4-methoxyphenyl)-diphenylsulfanium;triphenylsulfanium
CID 159342184
[1-Cyclohexyl-2-(2-methylbut-3-en-2-yloxy)-2-oxoethyl]-bis(4-methoxyphenyl)sulfanium;2,2-difluoro-1-piperidin-1-ylpropan-1-one;[1-(2,3-dimethylbutan-2-yloxy)-3-methyl-1-oxobutan-2-yl]-bis(2,4-dimethylphenyl)sulfanium;(1,1,2,2,3,3-hexafluoro-3-phenoxysulfonylpropyl)sulfonyl-methylsulfonylazanide;[1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-diphenylsulfanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane
CID 159571221
2-(Adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(diethylamino)ethyl 2,2-dimethylbutanoate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium
CID 160266759
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;(4-methoxyphenyl)-diphenylsulfanium;triphenylsulfanium
CID 160740508
3-(1-adamantyl)-1-cyclohexyl-2-fluoro-2-methylpropan-1-one;tetrakis(1-(4-tert-butylphenyl)thiolan-1-ium);(2-fluoro-3-methylbutan-2-yl) 2-methylpropanoate;2-fluoro-2-propan-2-ylsulfonylbutane;2-fluoro-N,N,2-trimethylpentanamide;methyl 4-[cyclohexyl(methyl)amino]-3,3-dimethyl-4-oxobutanoate;4-(9H-xanthen-2-yl)-1,4-oxathian-4-ium
CID 159208010

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-fluoro-2-methylbutan-1-one;N-cyclohexyl-2-fluoro-4-methoxy-N,2-dimethylbutanamide;(1-cyclopentyl-1-fluoroethyl)sulfonylcyclohexane;ethyl 3-cyclohexyl-2-fluoro-2-methylpropanoate;ethyl 2-fluoro-2-methylpentanoate;3-fluoro-3-methylhexan-2-one;(4-methoxyphenyl)-diphenylsulfanium;propan-2-yl 2,2-dimethylpentanoate;hexakis(triphenylsulfanium)?
The IUPAC name of 1-(1-adamantyl)-2-fluoro-2-methylbutan-1-one;N-cyclohexyl-2-fluoro-4-methoxy-N,2-dimethylbutanamide;(1-cyclopentyl-1-fluoroethyl)sulfonylcyclohexane;ethyl 3-cyclohexyl-2-fluoro-2-methylpropanoate;ethyl 2-fluoro-2-methylpentanoate;3-fluoro-3-methylhexan-2-one;(4-methoxyphenyl)-diphenylsulfanium;propan-2-yl 2,2-dimethylpentanoate;hexakis(triphenylsulfanium) (CID 162231111) is 1-(1-adamantyl)-2-fluoro-2-methylbutan-1-one;N-cyclohexyl-2-fluoro-4-methoxy-N,2-dimethylbutanamide;(1-cyclopentyl-1-fluoroethyl)sulfonylcyclohexane;ethyl 3-cyclohexyl-2-fluoro-2-methylpropanoate;ethyl 2-fluoro-2-methylpentanoate;3-fluoro-3-methylhexan-2-one;(4-methoxyphenyl)-diphenylsulfanium;propan-2-yl 2,2-dimethylpentanoate;hexakis(triphenylsulfanium).
What is the SMILES notation for 1-(1-adamantyl)-2-fluoro-2-methylbutan-1-one;N-cyclohexyl-2-fluoro-4-methoxy-N,2-dimethylbutanamide;(1-cyclopentyl-1-fluoroethyl)sulfonylcyclohexane;ethyl 3-cyclohexyl-2-fluoro-2-methylpropanoate;ethyl 2-fluoro-2-methylpentanoate;3-fluoro-3-methylhexan-2-one;(4-methoxyphenyl)-diphenylsulfanium;propan-2-yl 2,2-dimethylpentanoate;hexakis(triphenylsulfanium)?
The canonical SMILES for 1-(1-adamantyl)-2-fluoro-2-methylbutan-1-one;N-cyclohexyl-2-fluoro-4-methoxy-N,2-dimethylbutanamide;(1-cyclopentyl-1-fluoroethyl)sulfonylcyclohexane;ethyl 3-cyclohexyl-2-fluoro-2-methylpropanoate;ethyl 2-fluoro-2-methylpentanoate;3-fluoro-3-methylhexan-2-one;(4-methoxyphenyl)-diphenylsulfanium;propan-2-yl 2,2-dimethylpentanoate;hexakis(triphenylsulfanium) is CC(F)(C1CCCC1)S(=O)(=O)C1CCCCC1.CCC(C)(F)C(=O)C12CC3CC(CC(C3)C1)C2.CCCC(C)(C)C(=O)OC(C)C.CCCC(C)(F)C(=O)OCC.CCCC(C)(F)C(C)=O.CCOC(=O)C(C)(F)CC1CCCCC1.COCCC(C)(F)C(=O)N(C)C1CCCCC1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(1-adamantyl)-2-fluoro-2-methylbutan-1-one;N-cyclohexyl-2-fluoro-4-methoxy-N,2-dimethylbutanamide;(1-cyclopentyl-1-fluoroethyl)sulfonylcyclohexane;ethyl 3-cyclohexyl-2-fluoro-2-methylpropanoate;ethyl 2-fluoro-2-methylpentanoate;3-fluoro-3-methylhexan-2-one;(4-methoxyphenyl)-diphenylsulfanium;propan-2-yl 2,2-dimethylpentanoate;hexakis(triphenylsulfanium)?
The InChIKey is ZVLCOMJSSGRYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17OS.6C18H15S.C15H23FO.C13H24FNO2.C13H23FO2S.C12H21FO2.C10H20O2.C8H15FO2.C7H13FO/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;6*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-14(2,16)13(17)15-7-10-4-11(8-15)6-12(5-10)9-15;1-13(14,9-10-17-3)12(16)15(2)11-7-5-4-6-8-11;1-13(14,11-7-5-6-8-11)17(15,16)12-9-3-2-4-10-12;1-3-15-11(14)12(2,13)9-10-7-5-4-6-8-10;1-6-7-10(4,5)9(11)12-8(2)3;1-4-6-8(3,9)7(10)11-5-2;1-4-5-7(3,8)6(2)9/h2-15H,1H3;6*1-15H;10-12H,3-9H2,1-2H3;11H,4-10H2,1-3H3;11-12H,2-10H2,1H3;10H,3-9H2,1-2H3;8H,6-7H2,1-5H3;4-6H2,1-3H3;4-5H2,1-3H3/q7*+1;;;;;;;.
What are the key properties of 1-(1-adamantyl)-2-fluoro-2-methylbutan-1-one;N-cyclohexyl-2-fluoro-4-methoxy-N,2-dimethylbutanamide;(1-cyclopentyl-1-fluoroethyl)sulfonylcyclohexane;ethyl 3-cyclohexyl-2-fluoro-2-methylpropanoate;ethyl 2-fluoro-2-methylpentanoate;3-fluoro-3-methylhexan-2-one;(4-methoxyphenyl)-diphenylsulfanium;propan-2-yl 2,2-dimethylpentanoate;hexakis(triphenylsulfanium)?
1-(1-adamantyl)-2-fluoro-2-methylbutan-1-one;N-cyclohexyl-2-fluoro-4-methoxy-N,2-dimethylbutanamide;(1-cyclopentyl-1-fluoroethyl)sulfonylcyclohexane;ethyl 3-cyclohexyl-2-fluoro-2-methylpropanoate;ethyl 2-fluoro-2-methylpentanoate;3-fluoro-3-methylhexan-2-one;(4-methoxyphenyl)-diphenylsulfanium;propan-2-yl 2,2-dimethylpentanoate;hexakis(triphenylsulfanium) has a molecular weight of 3302.74 g/mol, XLogP of 53.74, 48 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-fluoro-2-methylbutan-1-one;N-cyclohexyl-2-fluoro-4-methoxy-N,2-dimethylbutanamide;(1-cyclopentyl-1-fluoroethyl)sulfonylcyclohexane;ethyl 3-cyclohexyl-2-fluoro-2-methylpropanoate;ethyl 2-fluoro-2-methylpentanoate;3-fluoro-3-methylhexan-2-one;(4-methoxyphenyl)-diphenylsulfanium;propan-2-yl 2,2-dimethylpentanoate;hexakis(triphenylsulfanium) is sourced from PubChem (CID 162231111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).